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	hartrees
Energy at 0K	-193.193988
Energy at 298.15K	-193.200375
HF Energy	-193.193988
Nuclear repulsion energy	120.252972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3774	21.50
2	A'	3238	3238	12.67
3	A'	3140	3140	6.48
4	A'	3136	3136	19.86
5	A'	3033	3033	22.06
6	A'	1715	1715	145.24
7	A'	1504	1504	9.10
8	A'	1458	1458	2.47
9	A'	1419	1419	28.48
10	A'	1364	1364	13.21
11	A'	1205	1205	143.17
12	A'	1021	1021	36.42
13	A'	977	977	13.99
14	A'	860	860	5.22
15	A'	467	467	19.49
16	A'	397	397	1.17
17	A"	3087	3087	19.82
18	A"	1485	1485	8.27
19	A"	1074	1074	0.15
20	A"	797	797	73.64
21	A"	727	727	2.40
22	A"	500	500	0.12
23	A"	443	443	108.91
24	A"	183	183	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.911	-1.090	0.000
C2	0.000	0.098	0.000
C3	0.395	1.376	0.000
O4	-1.312	-0.302	0.000
H5	1.956	-0.779	0.000
H6	0.721	-1.709	0.882
H7	0.721	-1.709	-0.882
H8	1.447	1.627	0.000
H9	-0.317	2.197	0.000
H10	-1.870	0.487	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4971	2.5199	2.3589	1.0901	1.0945	1.0945	2.7693	3.5087	3.1974
C2	1.4971		1.3382	1.3714	2.1436	2.1362	2.1362	2.1052	2.1228	1.9100
C3	2.5199	1.3382		2.3935	2.6614	3.2258	3.2258	1.0815	1.0860	2.4329
O4	2.3589	1.3714	2.3935		3.3027	2.6251	2.6251	3.3661	2.6894	0.9664
H5	1.0901	2.1436	2.6614	3.3027		1.7804	1.7804	2.4593	3.7445	4.0301
H6	1.0945	2.1362	3.2258	2.6251	1.7804		1.7643	3.5265	4.1367	3.5093
H7	1.0945	2.1362	3.2258	2.6251	1.7804	1.7643		3.5265	4.1367	3.5093
H8	2.7693	2.1052	1.0815	3.3661	2.4593	3.5265	3.5265		1.8533	3.5071
H9	3.5087	2.1228	1.0860	2.6894	3.7445	4.1367	4.1367	1.8533		2.3097
H10	3.1974	1.9100	2.4329	0.9664	4.0301	3.5093	3.5093	3.5071	2.3097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.342	C1	C2	O4	110.563
C2	C1	H5	110.919	C2	C1	H6	110.054
C2	C1	H7	110.054	C2	C3	H8	120.561
C2	C3	H9	121.907	C2	O4	H10	108.330
C3	C2	O4	124.095	H5	C1	H6	109.165
H5	C1	H7	109.165	H6	C1	H7	107.407
H8	C3	H9	117.532

All results from a given calculation for C₃H₆O (Acetone enol)

using model chemistry: TPSSh/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.253
2	C	0.085
3	C	-0.291
4	O	-0.366
5	H	0.115
6	H	0.127
7	H	0.127
8	H	0.110
9	H	0.097
10	H	0.249

	x	y	z	Total
	-0.104	0.542	0.000	0.552
CHELPG
AIM
ESP

	x	y	z
x	5.839	0.232	0.000
y	0.232	7.485	0.000
z	0.000	0.000	3.714

<r²>	80.536
(<r²>)^1/2	8.974

All results from a given calculation for C3H6O (Acetone enol)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for C₃H₆O (Acetone enol)